N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 774124
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5S/c1-24(18-16-7-9-20-10-8-17(16)21-13-22-18)11-15-12-25-19(23-15)14-5-3-2-4-6-14/h2-6,12-13,20H,7-11H2,1H3
• InChIKey: TWKLNWABODACKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.022408068
• LogD (pH = 7.4): 1.0807447
• Log P: 3.1584668
• 摩尔折射率: 112.5996 cm^3
• 极化性: 39.006683 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.38
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4